ethane;ethyl 7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate

C24H27F5N4O3S — CID 169108248

IUPACethane;ethyl 7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
SMILESCC.CC.CCOC(=O)c1nnc2cc(-c3cccnc3Oc3ccc(S(F)(F)(F)(F)F)cc3)ccn12
InChIInChI=1S/C20H15F5N4O3S.2C2H6/c1-2-31-20(30)18-28-27-17-12-13(9-11-29(17)18)16-4-3-10-26-19(16)32-14-5-7-15(8-6-14)33(21,22,23,24)25;2*1-2/h3-12H,2H2,1H3;2*1-2H3
InChIKeyKSBRDKFQJZSQMR-UHFFFAOYSA-N
MW546.56 g/mol
LogP8.47
Rot. Bonds6

About ethane;ethyl 7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate

ethane;ethyl 7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate (PubChem CID 169108248) has the molecular formula C24H27F5N4O3S and a molecular weight of 546.56 g/mol. Its IUPAC name is ethane;ethyl 7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
PubChem CID169108248
Molecular FormulaC24H27F5N4O3S
Molecular Weight546.56 g/mol
Exact Mass546.17
IUPAC Nameethane;ethyl 7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
SMILESCC.CC.CCOC(=O)c1nnc2cc(-c3cccnc3Oc3ccc(S(F)(F)(F)(F)F)cc3)ccn12
InChIInChI=1S/C20H15F5N4O3S.2C2H6/c1-2-31-20(30)18-28-27-17-12-13(9-11-29(17)18)16-4-3-10-26-19(16)32-14-5-7-15(8-6-14)33(21,22,23,24)25;2*1-2/h3-12H,2H2,1H3;2*1-2H3
InChIKeyKSBRDKFQJZSQMR-UHFFFAOYSA-N
XLogP8.47
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.56
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethane;ethyl 7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(4-imidazol-1-ylphenoxy)pyridine-3-carboxylate
CID 47083356
8-ethoxy-3-(2-methoxy-3-pyridinyl)pyrido[1,2-a]benzimidazole
CID 123834322
ethyl 4-[[3-(4-ethyl-3-pyridinyl)-2-pyridinyl]oxy]benzoate
CID 135235779
ethyl 6-fluoro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
CID 118674805
ethyl 6-methyl-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
CID 118674755
2-(4-ethylphenoxy)pyridine-3-carboxamide
CID 91385199
ethyl 5-(2-methoxy-3-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55184011
ethyl 3-methyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 123942366
ethyl 2-[3-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate
CID 54292965
3-(fluoromethyl)-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 169107975
ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate
CID 140963794
pentafluoro-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]-λ6-sulfane
CID 169108247

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate?
The IUPAC name of ethane;ethyl 7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate (CID 169108248) is ethane;ethyl 7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate.
What is the SMILES notation for ethane;ethyl 7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate?
The canonical SMILES for ethane;ethyl 7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate is CC.CC.CCOC(=O)c1nnc2cc(-c3cccnc3Oc3ccc(S(F)(F)(F)(F)F)cc3)ccn12.
What is the InChIKey of ethane;ethyl 7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate?
The InChIKey is KSBRDKFQJZSQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N4O3S.2C2H6/c1-2-31-20(30)18-28-27-17-12-13(9-11-29(17)18)16-4-3-10-26-19(16)32-14-5-7-15(8-6-14)33(21,22,23,24)25;2*1-2/h3-12H,2H2,1H3;2*1-2H3.
What are the key properties of ethane;ethyl 7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate?
ethane;ethyl 7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate has a molecular weight of 546.56 g/mol, XLogP of 8.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate is sourced from PubChem (CID 169108248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).